4-[3-(trifluoromethyl)phenyl]benzoic acid

• ChemBase ID: 93958
• Molecular Formular: C14H9F3O2
• Molecular Mass: 266.2152696
• Monoisotopic Mass: 266.05546419
• SMILES: FC(c1cc(ccc1)c1ccc(cc1)C(=O)O)(F)F
• Canonical SMILES: OC(=O)c1ccc(cc1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H9F3O2/c15-14(16,17)12-3-1-2-11(8-12)9-4-6-10(7-5-9)13(18)19/h1-8H,(H,18,19)
• InChIKey: LFMPHDUPXVEMAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(trifluoromethyl)phenyl]benzoic acid
• IUPAC Traditional name: 4-[3-(trifluoromethyl)phenyl]benzoic acid
• Synonyms: 3'-(Trifluoromethyl)-[1,1'-biphenyl]-4-carboxylic acid

Database IDs

• CAS Number: 195457-70-6
• MDL Number: MFCD03424607
• PubChem SID: 162080613
• PubChem CID: 2782717

CALCULATED PROPERTIES

• Acid pKa: 4.068328
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7119007
• LogD (pH = 7.4): 1.037325
• Log P: 4.1559024
• Molar Refractivity: 64.4241 cm^3
• Polarizability: 24.591768 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 97%